S5M

4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide

Created:2020-03-04
Last modified:  2020-12-16

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count56
Aromatic Bond Count22
2D diagram of S5M

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Chemical Component Summary

Name4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
Systematic Name (OpenEye OEToolkits)4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
FormulaC24 H24 N4 O
Molecular Weight384.474
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
SMILESOpenEye OEToolkits2.0.7CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
Canonical SMILESCACTVS3.385 CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3c4cc[nH]c4ncn3
InChIInChI1.03 InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28)
InChIKeyInChI1.03 ODLDMAFDYHTWSE-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 74221357